Constricted boron nanotubes

被引：45

作者：

Kunstmann, J

Quandt, A

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Ernst Moritz Arndt Univ Greifswald, Inst Phys, D-17489 Greifswald, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 402卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.11.130

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio simulations of bundled single-wall zigzag boron nanotubes (ropes). Besides the known smooth and puckered modifications, we found new forms that are radially constricted, and which seem to be energetically superior to the known isomers. Furthermore, those structures might be interpreted as intermediate states between ideal tubular phases and the known bulk phases based on boron icosahedra. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：21 / 26

页数：6

共 34 条

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